material

TiFe2Si

ID:

mp-866141

DOI:

10.17188/1311393


Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.686 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
6.76 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.403 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
NaCl (mp-22862) <1 1 1> <1 1 1> 0.000 56.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.000 45.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 32.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.001 291.6
TePb (mp-19717) <1 1 1> <1 1 1> 0.004 224.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.004 183.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.005 224.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.008 224.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.009 45.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.009 32.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.037 129.6
C (mp-48) <1 0 1> <1 0 0> 0.041 259.2
BN (mp-984) <0 0 1> <1 1 1> 0.043 168.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.043 162.0
Al (mp-134) <1 1 0> <1 1 0> 0.048 45.8
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.049 320.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.049 224.5
Al (mp-134) <1 0 0> <1 0 0> 0.049 32.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.063 259.2
Al (mp-134) <1 1 1> <1 0 0> 0.070 226.8
Cu (mp-30) <1 0 0> <1 0 0> 0.084 64.8
Mg (mp-153) <0 0 1> <1 1 1> 0.086 168.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.098 162.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.101 64.8
AlN (mp-661) <1 0 1> <1 0 0> 0.110 194.4
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.112 226.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.128 291.6
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.130 336.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.130 32.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.132 226.8
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.141 183.3
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.141 320.7
ZnO (mp-2133) <1 0 1> <1 1 1> 0.144 336.7
BN (mp-984) <1 0 1> <1 1 0> 0.145 183.3
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.146 274.9
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.156 291.6
Ni (mp-23) <1 0 0> <1 0 0> 0.156 162.0
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.159 224.5
Mg (mp-153) <1 0 1> <1 1 0> 0.159 320.7
Ni (mp-23) <1 1 0> <1 1 0> 0.165 137.5
AlN (mp-661) <1 0 0> <1 1 1> 0.170 280.6
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.172 45.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.178 91.6
C (mp-66) <1 0 0> <1 0 0> 0.199 64.8
CdS (mp-672) <1 1 1> <1 0 0> 0.209 259.2
CdS (mp-672) <1 0 0> <1 1 0> 0.210 320.7
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.237 45.8
Au (mp-81) <1 1 0> <1 1 0> 0.238 274.9
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.245 259.2
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.255 162.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
436 125 125 -0 0 0
125 436 125 -0 0 0
125 125 436 -0 0 0
-0 -0 -0 139 0 0
0 0 0 0 139 -0
0 0 0 0 -0 139
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.6 -0.6 0 0 0
-0.6 2.6 -0.6 0 0 0
-0.6 -0.6 2.6 0 0 0
0 0 0 7.2 0 0
0 0 0 0 7.2 0
0 0 0 0 0 7.2
Shear Modulus GV
146 GPa
Bulk Modulus KV
229 GPa
Shear Modulus GR
145 GPa
Bulk Modulus KR
229 GPa
Shear Modulus GVRH
146 GPa
Bulk Modulus KVRH
229 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
37.31 0.02 0.02
0.02 37.31 0.02
0.02 0.02 37.31
Dielectric Tensor εij (total)
66.11 0.05 0.05
0.05 66.11 0.05
0.05 0.05 66.11
Polycrystalline dielectric constant εpoly
(electronic contribution)
37.31
Polycrystalline dielectric constant εpoly
(total)
66.11
Refractive Index n
6.11
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Fe_pv Si
Final Energy/Atom
-8.2476 eV
Corrected Energy
-32.9903 eV
-32.9903 eV = -32.9903 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)